[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C56H96NO8P — CID 134741007

About [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134741007) has the molecular formula C56H96NO8P and a molecular weight of 942.36 g/mol. Its IUPAC name is [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134741007
• Molecular Formula: C56H96NO8P
• Molecular Weight: 942.36 g/mol
• Exact Mass: 941.69
• IUPAC Name: [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-33-35-37-39-41-43-45-47-49-56(59)65-54(53-64-66(60,61)63-51-50-57(3,4)5)52-62-55(58)48-46-44-42-40-38-36-34-32-30-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,30,32-33,35-36,38,41-44,54H,6-8,10,12-14,16,18-20,22,24-29,31,34,37,39-40,45-53H2,1-5H3/b11-9+,17-15+,23-21+,32-30+,35-33+,38-36+,43-41+,44-42+/t54-/m1/s1
• InChIKey: JHZAKFFZWBQZGB-MMUSLAHVSA-N
• XLogP: 15.06
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.36
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134741007) is [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is JHZAKFFZWBQZGB-MMUSLAHVSA-N. The full InChI is InChI=1S/C56H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-33-35-37-39-41-43-45-47-49-56(59)65-54(53-64-66(60,61)63-51-50-57(3,4)5)52-62-55(58)48-46-44-42-40-38-36-34-32-30-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,30,32-33,35-36,38,41-44,54H,6-8,10,12-14,16,18-20,22,24-29,31,34,37,39-40,45-53H2,1-5H3/b11-9+,17-15+,23-21+,32-30+,35-33+,38-36+,43-41+,44-42+/t54-/m1/s1.

What are the key properties of [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 942.36 g/mol, XLogP of 15.06, 46 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134741007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).